2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole

C18H18N2OS — CID 78807783

IUPAC2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(C(C)SCc3ccccc3)o2)cc1
InChIInChI=1S/C18H18N2OS/c1-13-8-10-16(11-9-13)18-20-19-17(21-18)14(2)22-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3
InChIKeyATIKTHZCOXPRBQ-UHFFFAOYSA-N
MW310.42 g/mol
LogP5.04
Rot. Bonds5

About 2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole

2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 78807783) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID78807783
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(C(C)SCc3ccccc3)o2)cc1
InChIInChI=1S/C18H18N2OS/c1-13-8-10-16(11-9-13)18-20-19-17(21-18)14(2)22-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3
InChIKeyATIKTHZCOXPRBQ-UHFFFAOYSA-N
XLogP5.04
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9417645
2-(4-methylphenyl)-5-[(1S)-1-pyridin-2-ylsulfanylethyl]-1,3,4-oxadiazole
CID 51928517
2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807804
2-phenyl-5-(1-phenylpropan-2-yl)-1,3,4-oxadiazole
CID 71004200
2-phenyl-5-[1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 24633519
2-(3-methylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629943
3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 8602362
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576
2-benzylsulfanyl-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 17297277
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807673
2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629590
2-(4-fluorophenyl)-5-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7628166

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 78807783) is 2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(C(C)SCc3ccccc3)o2)cc1.
What is the InChIKey of 2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is ATIKTHZCOXPRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-13-8-10-16(11-9-13)18-20-19-17(21-18)14(2)22-12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3.
What are the key properties of 2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 310.42 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 78807783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).